2,3-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-9,10-diol
PubChem CID: 5316854
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| Compound Synonyms | Haitinosporine, 2,3-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-9,10-diol |
|---|---|
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 488.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-9,10-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C20H24NO4+ |
| Prediction Swissadme | 1.0 |
| Inchi Key | BGWQPJBRBKPLEO-UHFFFAOYSA-O |
| Fcsp3 | 0.4 |
| Logs | -0.897 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.836 |
| Compound Name | 2,3-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-9,10-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 342.171 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 342.171 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 342.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.824173 |
| Inchi | InChI=1S/C20H23NO4/c1-21-7-6-13-9-18(24-2)19(25-3)10-14(13)16(21)8-12-4-5-17(22)20(23)15(12)11-21/h4-5,9-10,16H,6-8,11H2,1-3H3,(H-,22,23)/p+1 |
| Smiles | C[N+]12CCC3=CC(=C(C=C3C1CC4=C(C2)C(=C(C=C4)O)O)OC)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adonis Vernalis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eleutherococcus Senticosus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Fraxinus Szaboana (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Tinospora Hainanensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Source_db:cmaup_ingredients